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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Pearce, Harrison | |
| dc.date.accessioned | 2025-09-14T00:11:49Z | - |
| dc.date.available | 2025-09-14T02:11:32.359805+02:00 | |
| dc.date.available | 2025-09-14T00:11:49Z | - |
| dc.date.created | 2025-09-14T02:11:32.359805+02:00 | |
| dc.date.issued | 2025-09-14T02:11:32.359805+02:00 | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/478301 | - |
| dc.description.abstract | TD-CAM-B3LYP-D3(BJ)/aug-cc-pVDZ/SMD:UFF single point absorbance. B3LYP-D3(BJ)/aug-cc-pVDZ/SMD single point. B3LYP-D3(BJ)/cc-pVDZ/SMD:UFF optimized with charge embedding and implicit water solvent. Only the DEA-tC and base partner were left unfrozen. | |
| dc.publisher | San Diego State University | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-576 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.title | DEA_tC_C-like_ss_TD-CAM-B3LYP_abs_ONIOM_sp_QM | |
| dc.type | dataset | |
| cml.program.name | Gaussian | |
| cml.program.version | 16 | |
| cml.program.other | ES64L-G16RevC.01 | |
| cml.method | ONIOM | |
| cml.method | CAM-B3LYP | |
| cml.method | TD-FC | |
| cml.method | Aug-CC-pVDZ | |
| cml.method | UFF | |
| cml.method | B3LYP | |
| cml.basisset | DUMMY MIXED | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.multiplicity | 1 | |
| cml.charge | -2 | |
| cml.charge | 0 | |
| cml.charge | 0 | |
| cml.energy.value | -0.905787 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C39H46N14O14P2S | |
| cml.calculationtype | Single point Structure | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 2 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | DEA_tC_Tautomer_Comparison - DOI: 10.19061/iochem-bd-6-576 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/478301
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